Detailed information for compound 1535242

Basic information

Technical information
  • TDR Targets ID: 1535242
  • Name: [N'-[3-[1-[(2S,3S)-1-[4-[4-[4-[2-[4-(2-hydrox ypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6 -[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamin o]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methy l-1-oxopentan-2-yl]triazol-4-yl]propyl]carbam imidoyl]azanium chloride
  • MW: 902.489 | Formula: C39H64ClN17O6
  • H donors: 4 H acceptors: 10 LogP: 0.28 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCN(CC1)C(=O)Cn1nnc(c1)CC(O)C)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)CCCN=C(N)N)[C@H](CC)C.Cl
  • InChi: 1S/C39H63N17O6.ClH/c1-5-19-60-21-23-62-24-22-61-20-10-43-37-44-38(53-15-11-51(12-16-53)33(58)28-55-26-32(48-49-55)25-30(4)57)46-39(45-37)54-17-13-52(14-18-54)35(59)34(29(3)6-2)56-27-31(47-50-56)8-7-9-42-36(40)41;/h1,26-27,29-30,34,57H,6-25,28H2,2-4H3,(H4,40,41,42)(H,43,44,45,46);1H/t29-,30?,34-;/m0./s1
  • InChiKey: JQFQVJQYFRHNEF-RBZYBOMLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [N'-[3-[1-[(1S,2S)-1-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-2-methyl-butyl]triazol-4-yl]propyl]carbamimidoyl]ammonium chloride
  • [amino-[3-[1-[(1S,2S)-1-[[4-[4-[4-[2-[4-(2-hydroxypropyl)-1-triazolyl]-1-oxoethyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-oxomethyl]-2-methylbutyl]-4-triazolyl]propylimino]methyl]ammonium chloride
  • [N'-[3-[1-[(1S,2S)-1-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazine-1-carbonyl]-2-methyl-butyl]triazol-4-yl]propyl]carbamimidoyl]ammonium chloride
  • [N'-[3-[1-[(2S,3S)-1-[4-[4-[4-[2-[4-(2-hydroxypropyl)-1,2,3-triazol-1-yl]ethanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxo-pentan-2-yl]-1,2,3-triazol-4-yl]propyl]carbamimidoyl]azanium chloride
  • MLS000560154
  • SMR000127371

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Clathrin heavy chain 0.01 0.2296 1
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Schistosoma mansoni clathrin heavy chain 0.01 0.2296 0.4241
Schistosoma mansoni hypothetical protein 0.0038 0.045 0.083
Echinococcus granulosus intermediate filament protein 0.0033 0.0293 0.0293
Plasmodium falciparum clathrin heavy chain, putative 0.019 0.4986 1
Echinococcus multilocularis geminin 0.0205 0.5414 0.5414
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus granulosus clathrin heavy chain 0.0359 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.097 0.097
Echinococcus granulosus lamin 0.0033 0.0293 0.0293
Entamoeba histolytica clathrin heavy chain, putative 0.0049 0.0779 0.1198
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.0038 0.045 0.045
Trypanosoma brucei clathrin heavy chain, putative 0.0217 0.5793 1
Trichomonas vaginalis clathrin heavy chain, putative 0.0057 0.1012 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0293 0.0293
Echinococcus multilocularis lamin dm0 0.0033 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.0033 0.0293 0.0293
Brugia malayi intermediate filament protein 0.0033 0.0293 0.0293
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0293 0.0293
Loa Loa (eye worm) clathrin 0.0359 1 1
Entamoeba histolytica clathrin heavy chain, putative 0.0192 0.5048 0.7763
Trypanosoma cruzi clathrin heavy chain, putative 0.0049 0.0779 0.1344
Trypanosoma cruzi clathrin heavy chain, putative 0.0217 0.5793 1
Onchocerca volvulus 0.0033 0.0293 0.5
Echinococcus multilocularis clathrin heavy chain 0.0359 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.045 0.045
Trypanosoma brucei clathrin heavy chain 0.0217 0.5793 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0276 0.0276
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.097 0.097
Echinococcus granulosus geminin 0.0205 0.5414 0.5414
Echinococcus granulosus lamin dm0 0.0033 0.0293 0.0293
Echinococcus multilocularis lamin 0.0033 0.0293 0.0293
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.097 0.097
Schistosoma mansoni intermediate filament proteins 0.0033 0.0293 0.0542
Onchocerca volvulus 0.0033 0.0293 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Schistosoma mansoni clathrin heavy chain 0.01 0.2296 0.4241
Trypanosoma brucei clathrin heavy chain, putative 0.0049 0.0779 0.1344
Echinococcus multilocularis musashi 0.0033 0.0293 0.0293
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Leishmania major clathrin heavy chain, putative 0.0217 0.5793 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Toxoplasma gondii clathrin heavy chain, putative 0.01 0.2296 1
Trypanosoma cruzi clathrin heavy chain, putative 0.0049 0.0779 0.1344
Entamoeba histolytica clathrin heavy chain, putative 0.0241 0.6503 1
Schistosoma mansoni lamin 0.0033 0.0293 0.0542
Plasmodium vivax clathrin heavy chain, putative 0.0241 0.6503 1
Schistosoma mansoni hypothetical protein 0.0205 0.5414 1
Schistosoma mansoni lamin 0.0033 0.0293 0.0542
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.097 0.097
Schistosoma mansoni hypothetical protein 0.0205 0.5414 1
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0058 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0065 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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